Geometry & MOs

Info

ID:	31962
PubChem CID:	3725636
Reduced:	OS2N4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	402.149891
ΔH_f, kcal/mol:	15.49
Dipole, Da:	5.73
IP(EA), eV:	-8.5(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]-4-chlorophenol

Drug info:

PubChemData

Smile

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)NCC3=CC=CC=C3

DOS

IR

Vibrations